6-amino-1-benzyl-5-[(2-hydroxy-3-pyrazol-1-ylpropyl)-(3-methoxypropyl)amino]pyrimidine-2,4-dione

C21H28N6O4 — CID 56560801

IUPAC6-amino-1-benzyl-5-[(2-hydroxy-3-pyrazol-1-ylpropyl)-(3-methoxypropyl)amino]pyrimidine-2,4-dione
SMILESCOCCCN(CC(O)Cn1cccn1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C21H28N6O4/c1-31-12-6-10-25(14-17(28)15-26-11-5-9-23-26)18-19(22)27(21(30)24-20(18)29)13-16-7-3-2-4-8-16/h2-5,7-9,11,17,28H,6,10,12-15,22H2,1H3,(H,24,29,30)
InChIKeyVYTLBPVHSCDBTC-UHFFFAOYSA-N
MW428.49 g/mol
LogP0.27
Rot. Bonds11

About 6-amino-1-benzyl-5-[(2-hydroxy-3-pyrazol-1-ylpropyl)-(3-methoxypropyl)amino]pyrimidine-2,4-dione

6-amino-1-benzyl-5-[(2-hydroxy-3-pyrazol-1-ylpropyl)-(3-methoxypropyl)amino]pyrimidine-2,4-dione (PubChem CID 56560801) has the molecular formula C21H28N6O4 and a molecular weight of 428.49 g/mol. Its IUPAC name is 6-amino-1-benzyl-5-[(2-hydroxy-3-pyrazol-1-ylpropyl)-(3-methoxypropyl)amino]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-1-benzyl-5-[(2-hydroxy-3-pyrazol-1-ylpropyl)-(3-methoxypropyl)amino]pyrimidine-2,4-dione
PubChem CID56560801
Molecular FormulaC21H28N6O4
Molecular Weight428.49 g/mol
Exact Mass428.22
IUPAC Name6-amino-1-benzyl-5-[(2-hydroxy-3-pyrazol-1-ylpropyl)-(3-methoxypropyl)amino]pyrimidine-2,4-dione
SMILESCOCCCN(CC(O)Cn1cccn1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C21H28N6O4/c1-31-12-6-10-25(14-17(28)15-26-11-5-9-23-26)18-19(22)27(21(30)24-20(18)29)13-16-7-3-2-4-8-16/h2-5,7-9,11,17,28H,6,10,12-15,22H2,1H3,(H,24,29,30)
InChIKeyVYTLBPVHSCDBTC-UHFFFAOYSA-N
XLogP0.27
TPSA131.40 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-amino-1-benzyl-5-[(2-hydroxy-3-pyrazol-1-ylpropyl)-(3-methoxypropyl)amino]pyrimidine-2,4-dione with MolForge

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Related Compounds

6-amino-1-benzyl-5-[3-methoxypropyl(5-pyrazol-1-ylpentyl)amino]pyrimidine-2,4-dione
CID 56550685
6-amino-5-[[2-(azepan-1-yl)-2-oxoethyl]-(3-methoxypropyl)amino]-1-benzylpyrimidine-2,4-dione
CID 46527785
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)propanamide
CID 52895438
2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(3-methoxypropyl)amino]-N-(3-chloro-4-methylphenyl)acetamide
CID 31035231
6-amino-1-benzyl-5-[2-(3-fluorophenoxy)ethyl-(3-methoxypropyl)amino]pyrimidine-2,4-dione
CID 36947650
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[benzyl(methyl)amino]-N-(3-methoxypropyl)acetamide
CID 27133730
6-amino-1-benzyl-5-[ethyl(3-phenylpropyl)amino]pyrimidine-2,4-dione
CID 16605848
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-5-chloro-N-(3-methoxypropyl)thiophene-2-carboxamide
CID 26119589
6-amino-1-benzyl-5-[(2-bromophenyl)methyl-(2-methoxyethyl)amino]pyrimidine-2,4-dione
CID 46537618
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methoxypropyl)-5-methylthiophene-2-carboxamide
CID 26119620
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methoxypropyl)-3-pyrrol-1-ylbenzamide
CID 25333302
2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(3-methoxypropyl)amino]-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 30588963

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-benzyl-5-[(2-hydroxy-3-pyrazol-1-ylpropyl)-(3-methoxypropyl)amino]pyrimidine-2,4-dione?
The IUPAC name of 6-amino-1-benzyl-5-[(2-hydroxy-3-pyrazol-1-ylpropyl)-(3-methoxypropyl)amino]pyrimidine-2,4-dione (CID 56560801) is 6-amino-1-benzyl-5-[(2-hydroxy-3-pyrazol-1-ylpropyl)-(3-methoxypropyl)amino]pyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-1-benzyl-5-[(2-hydroxy-3-pyrazol-1-ylpropyl)-(3-methoxypropyl)amino]pyrimidine-2,4-dione?
The canonical SMILES for 6-amino-1-benzyl-5-[(2-hydroxy-3-pyrazol-1-ylpropyl)-(3-methoxypropyl)amino]pyrimidine-2,4-dione is COCCCN(CC(O)Cn1cccn1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of 6-amino-1-benzyl-5-[(2-hydroxy-3-pyrazol-1-ylpropyl)-(3-methoxypropyl)amino]pyrimidine-2,4-dione?
The InChIKey is VYTLBPVHSCDBTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O4/c1-31-12-6-10-25(14-17(28)15-26-11-5-9-23-26)18-19(22)27(21(30)24-20(18)29)13-16-7-3-2-4-8-16/h2-5,7-9,11,17,28H,6,10,12-15,22H2,1H3,(H,24,29,30).
What are the key properties of 6-amino-1-benzyl-5-[(2-hydroxy-3-pyrazol-1-ylpropyl)-(3-methoxypropyl)amino]pyrimidine-2,4-dione?
6-amino-1-benzyl-5-[(2-hydroxy-3-pyrazol-1-ylpropyl)-(3-methoxypropyl)amino]pyrimidine-2,4-dione has a molecular weight of 428.49 g/mol, XLogP of 0.27, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-benzyl-5-[(2-hydroxy-3-pyrazol-1-ylpropyl)-(3-methoxypropyl)amino]pyrimidine-2,4-dione is sourced from PubChem (CID 56560801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).